1-(3-methyl-1H-pyrazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 408450
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H21N5O/c1-12-4-3-5-17-15(12)11-20-6-8-21(9-7-20)16(22)14-10-13(2)18-19-14/h3-5,10H,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: BYPSJJAVSCHVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1H-pyrazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(5-methyl-2H-pyrazole-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.845455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14810732
• LogD (pH = 7.4): 0.5649819
• Log P: 0.57560706
• 摩尔折射率: 86.111 cm^3
• 极化性: 32.205986 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -0.73
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3